[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone

C28H29ClN4O3 — CID 123158041

About [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone (PubChem CID 123158041) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone
• PubChem CID: 123158041
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone
• SMILES: C#CCOc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)c1
• InChI: InChI=1S/C28H29ClN4O3/c1-4-15-36-24-10-6-8-21(17-24)26(34)32-13-14-33(28(2,3)19-32)27(35)25-30-12-11-22(18-31-25)20-7-5-9-23(29)16-20/h1,5-10,16-18H,11-15,19H2,2-3H3,(H,30,31)
• InChIKey: XYFOPJXSCWEYJF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone?

The IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone (CID 123158041) is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone.

What is the SMILES notation for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone?

The canonical SMILES for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone is C#CCOc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)c1.

What is the InChIKey of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone?

The InChIKey is XYFOPJXSCWEYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-4-15-36-24-10-6-8-21(17-24)26(34)32-13-14-33(28(2,3)19-32)27(35)25-30-12-11-22(18-31-25)20-7-5-9-23(29)16-20/h1,5-10,16-18H,11-15,19H2,2-3H3,(H,30,31).

What are the key properties of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone?

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone has a molecular weight of 505.02 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 123158041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).